Showing NP-Card for Neoatroviridin I (NP0332203)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-12-07 12:01:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:18:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332203 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1376 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoatroviridin I | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoatroviridin I was first documented in 2023 (PMID: 38035942). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332203 (Neoatroviridin I)
Mrv2104 12072312012D
123123 0 0 1 0 999 V2000
-8.3284 -22.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -23.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 -23.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9413 -22.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 -22.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 -23.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 -21.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -22.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -22.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 -22.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -22.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -22.2752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 -21.7031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1855 -20.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -21.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -21.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -21.5887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3906 -22.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -22.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -22.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -23.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7869 -21.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 -21.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 -20.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7461 -21.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -20.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -19.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -20.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -20.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -19.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9575 -18.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 -18.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -17.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -17.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.9483 -19.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -19.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 -19.6438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1066 -20.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -18.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3650 -18.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 -19.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 -19.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5151 -19.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7133 -20.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5059 -20.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1004 -19.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7041 -21.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -18.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 -19.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4967 -18.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0687 -19.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9247 -18.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0912 -18.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8838 -18.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4783 -17.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2709 -17.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8654 -17.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6580 -17.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4292 -18.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8868 -16.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6877 -16.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4507 -17.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0451 -17.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8378 -17.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6090 -18.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0666 -16.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6304 -17.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2249 -17.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1115 -16.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8537 -15.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4257 -16.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0371 -17.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3974 -18.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9349 -18.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2952 -19.4390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8327 -20.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1930 -20.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0159 -20.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7304 -21.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1181 -19.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5806 -18.8149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4035 -18.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3445 -19.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4626 -18.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2264 -18.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6890 -18.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.5119 -18.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4528 -19.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5709 -17.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3347 -18.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7973 -17.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6202 -17.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.9805 -18.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5180 -19.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8783 -19.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4157 -20.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7012 -19.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0827 -17.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9056 -17.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3682 -16.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.1911 -16.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6536 -15.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5514 -17.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0078 -15.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4704 -15.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7224 -16.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6951 -19.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5868 -19.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4784 -20.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2203 -18.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8286 -18.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6488 -18.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4691 -18.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8930 -17.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 -18.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3262 -20.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -20.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -19.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -20.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 -22.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -21.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1578 -23.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 6 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
30 36 1 0 0 0 0
36 37 1 0 0 0 0
38 37 1 6 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 6 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 72 1 0 0 0 0
73 69 1 0 0 0 0
73 74 1 1 0 0 0
74 75 1 0 0 0 0
76 75 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
88 91 1 0 0 0 0
91 92 1 0 0 0 0
93 92 1 6 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
93 99 1 0 0 0 0
99100 1 0 0 0 0
101100 1 6 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
101105 1 0 0 0 0
105106 1 0 0 0 0
99107 2 0 0 0 0
91108 2 0 0 0 0
86109 2 0 0 0 0
81110 2 0 0 0 0
74111 2 0 0 0 0
68112 2 0 0 0 0
63113 2 0 0 0 0
57114 2 0 0 0 0
54115 2 0 0 0 0
49116 2 0 0 0 0
42117 2 0 0 0 0
36118 2 0 0 0 0
28119 2 0 0 0 0
22120 2 0 0 0 0
15121 2 0 0 0 0
11122 2 0 0 0 0
8123 2 0 0 0 0
M END
3D SDF for NP0332203 (Neoatroviridin I)
Mrv2104 12072312012D
123123 0 0 1 0 999 V2000
-8.3284 -22.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -23.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 -23.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9413 -22.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 -22.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 -23.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 -21.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -22.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -22.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 -22.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -22.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 -22.2752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 -21.7031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1855 -20.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -21.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -21.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -21.5887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3906 -22.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -22.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -22.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -23.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7869 -21.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 -21.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 -20.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7461 -21.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -20.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -19.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -20.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -20.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -19.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9575 -18.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 -18.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -17.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -17.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -17.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -19.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -19.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 -19.6438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1066 -20.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -18.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3650 -18.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 -19.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 -19.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5151 -19.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7133 -20.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5059 -20.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1004 -19.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7041 -21.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -18.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9022 -19.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4967 -18.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0687 -19.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9247 -18.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0912 -18.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8838 -18.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4783 -17.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2709 -17.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8654 -17.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6580 -17.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4292 -18.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8868 -16.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6877 -16.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4507 -17.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0451 -17.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8378 -17.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6090 -18.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0666 -16.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6304 -17.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2249 -17.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1115 -16.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8537 -15.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4257 -16.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0371 -17.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3974 -18.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9349 -18.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2952 -19.4390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8327 -20.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1930 -20.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0159 -20.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7304 -21.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1181 -19.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5806 -18.8149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4035 -18.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3445 -19.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4626 -18.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2264 -18.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6890 -18.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.5119 -18.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4528 -19.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5709 -17.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3347 -18.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7973 -17.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6202 -17.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.9805 -18.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5180 -19.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8783 -19.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4157 -20.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7012 -19.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0827 -17.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9056 -17.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3682 -16.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.1911 -16.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6536 -15.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5514 -17.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0078 -15.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4704 -15.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7224 -16.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6951 -19.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5868 -19.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4784 -20.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2203 -18.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8286 -18.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6488 -18.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4691 -18.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8930 -17.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 -18.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3262 -20.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -20.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -19.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -20.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 -22.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -21.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1578 -23.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 6 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
30 36 1 0 0 0 0
36 37 1 0 0 0 0
38 37 1 6 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 6 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 72 1 0 0 0 0
73 69 1 0 0 0 0
73 74 1 1 0 0 0
74 75 1 0 0 0 0
76 75 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
88 91 1 0 0 0 0
91 92 1 0 0 0 0
93 92 1 6 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
93 99 1 0 0 0 0
99100 1 0 0 0 0
101100 1 6 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
101105 1 0 0 0 0
105106 1 0 0 0 0
99107 2 0 0 0 0
91108 2 0 0 0 0
86109 2 0 0 0 0
81110 2 0 0 0 0
74111 2 0 0 0 0
68112 2 0 0 0 0
63113 2 0 0 0 0
57114 2 0 0 0 0
54115 2 0 0 0 0
49116 2 0 0 0 0
42117 2 0 0 0 0
36118 2 0 0 0 0
28119 2 0 0 0 0
22120 2 0 0 0 0
15121 2 0 0 0 0
11122 2 0 0 0 0
8123 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332203
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@](C)(CC)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-80(24,99-65(114)52(38-44(6)7)88-60(109)47(12)87-58(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-50(33-35-57(84)106)62(111)98-81(25,28-2)72(121)93-53(39-45(8)9)64(113)96-76(16,17)68(117)86-41-59(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-55(102)66(115)89-51(37-43(4)5)63(112)97-78(20,21)70(119)100-77(18,19)69(118)91-49(32-34-56(83)105)61(110)90-54(42-103)46(10)11/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,109)(H,89,115)(H,90,110)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,119)(H,101,122)/t47-,49-,50-,51-,52-,53-,54+,55-,80+,81+,82+/m0/s1
> <INCHI_KEY>
QRFWFAARJSAUSK-KDYJJAFHSA-N
> <FORMULA>
C82H144N20O21
> <MOLECULAR_WEIGHT>
1746.173
> <EXACT_MASS>
1745.081491737
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
267
> <JCHEM_AVERAGE_POLARIZABILITY>
183.69015001160614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-3.7064917853333283
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.800963629921124
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.431928947606455
> <JCHEM_POLAR_SURFACE_AREA>
621.4200000000003
> <JCHEM_REFRACTIVITY>
449.3508000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332203 (Neoatroviridin I)HEADER PROTEIN 07-DEC-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-DEC-23 0 HETATM 1 O UNK 0 -15.546 -42.648 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -14.067 -43.075 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.697 -44.570 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -12.957 -42.007 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -11.477 -42.435 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.905 -43.914 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.050 -40.955 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.998 -42.862 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -8.888 -41.794 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -7.409 -42.221 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.299 -41.153 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -4.819 -41.580 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.710 -40.513 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.080 -39.018 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.230 -40.940 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.120 -39.872 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 0.359 -40.299 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.729 -41.794 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.209 -42.221 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.318 -41.153 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.579 -43.716 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.469 -39.231 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 2.949 -39.658 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 4.058 -38.590 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.126 -39.700 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.990 -37.481 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.418 -36.001 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.168 -37.523 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 6.647 -37.950 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 7.757 -36.882 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.387 -35.387 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.497 -34.319 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.127 -32.824 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 6.647 -32.397 0.000 0.00 0.00 N+0 HETATM 35 O UNK 0 9.237 -31.757 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 9.237 -37.309 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 10.346 -36.241 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 11.826 -36.668 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.399 -38.148 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.253 -35.189 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.748 -34.819 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.306 -37.096 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 14.415 -36.028 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 15.895 -36.455 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.265 -37.950 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.744 -38.377 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.854 -37.309 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.114 -39.872 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.005 -35.387 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 18.484 -35.814 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 19.594 -34.746 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.662 -35.856 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.526 -33.637 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.704 -33.679 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 22.183 -34.106 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 23.293 -33.038 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 24.772 -33.465 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 25.882 -32.397 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 27.362 -32.824 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.935 -34.304 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 27.789 -31.345 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 29.284 -30.975 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 28.841 -33.252 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 29.951 -32.184 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 31.431 -32.611 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 31.003 -34.090 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 31.858 -31.131 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 32.910 -33.038 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 34.020 -31.970 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 33.808 -30.445 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 35.194 -29.772 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 36.261 -30.882 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 35.536 -32.240 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 36.209 -33.626 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 35.345 -34.901 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 36.018 -36.286 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 35.154 -37.561 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 35.827 -38.947 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 37.363 -39.057 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 34.963 -40.222 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 37.554 -36.396 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 38.417 -35.121 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 39.953 -35.231 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 39.843 -36.767 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 40.063 -33.695 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.489 -35.341 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 42.353 -34.066 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 43.889 -34.176 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 43.779 -35.712 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 43.999 -32.640 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 45.425 -34.287 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 46.288 -33.011 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 47.824 -33.122 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 48.497 -34.507 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 47.634 -35.782 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 48.306 -37.167 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 47.443 -38.443 0.000 0.00 0.00 N+0 HETATM 98 O UNK 0 49.842 -37.278 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 48.688 -31.846 0.000 0.00 0.00 C+0 HETATM 100 N UNK 0 50.224 -31.957 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 51.087 -30.681 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 52.623 -30.792 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 53.487 -29.516 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 53.296 -32.177 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 50.415 -29.296 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 51.278 -28.021 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 48.015 -30.461 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 46.097 -35.672 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 42.162 -36.727 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 38.226 -37.782 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 37.745 -33.736 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 33.280 -34.533 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 29.211 -34.746 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 25.142 -34.960 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 20.334 -32.184 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 16.635 -33.892 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 13.676 -38.590 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 9.607 -38.804 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 4.798 -36.028 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 1.099 -37.736 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -1.860 -42.435 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -6.669 -39.658 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -9.628 -44.357 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 9 123 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 122 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 121 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 120 CONECT 23 22 24 CONECT 24 23 25 26 28 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 CONECT 28 24 29 119 CONECT 29 28 30 CONECT 30 29 31 36 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 30 37 118 CONECT 37 36 38 CONECT 38 37 39 40 42 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 CONECT 42 38 43 117 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 44 50 116 CONECT 50 49 51 CONECT 51 50 52 53 54 CONECT 52 51 CONECT 53 51 CONECT 54 51 55 115 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 114 CONECT 58 57 59 CONECT 59 58 60 61 63 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 CONECT 63 59 64 113 CONECT 64 63 65 CONECT 65 64 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 69 112 CONECT 69 68 70 73 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 69 74 CONECT 74 73 75 111 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 76 82 110 CONECT 82 81 83 CONECT 83 82 84 85 86 CONECT 84 83 CONECT 85 83 CONECT 86 83 87 109 CONECT 87 86 88 CONECT 88 87 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 92 108 CONECT 92 91 93 CONECT 93 92 94 99 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 93 100 107 CONECT 100 99 101 CONECT 101 100 102 105 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 101 106 CONECT 106 105 CONECT 107 99 CONECT 108 91 CONECT 109 86 CONECT 110 81 CONECT 111 74 CONECT 112 68 CONECT 113 63 CONECT 114 57 CONECT 115 54 CONECT 116 49 CONECT 117 42 CONECT 118 36 CONECT 119 28 CONECT 120 22 CONECT 121 15 CONECT 122 11 CONECT 123 8 MASTER 0 0 0 0 0 0 0 0 123 0 246 0 END SMILES for NP0332203 (Neoatroviridin I)CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@](C)(CC)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(C)C INCHI for NP0332203 (Neoatroviridin I)InChI=1S/C82H144N20O21/c1-27-80(24,99-65(114)52(38-44(6)7)88-60(109)47(12)87-58(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-50(33-35-57(84)106)62(111)98-81(25,28-2)72(121)93-53(39-45(8)9)64(113)96-76(16,17)68(117)86-41-59(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-55(102)66(115)89-51(37-43(4)5)63(112)97-78(20,21)70(119)100-77(18,19)69(118)91-49(32-34-56(83)105)61(110)90-54(42-103)46(10)11/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,109)(H,89,115)(H,90,110)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,119)(H,101,122)/t47-,49-,50-,51-,52-,53-,54+,55-,80+,81+,82+/m0/s1 3D Structure for NP0332203 (Neoatroviridin I) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H144N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1746.1730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1745.08149 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@](C)(CC)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H144N20O21/c1-27-80(24,99-65(114)52(38-44(6)7)88-60(109)47(12)87-58(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-50(33-35-57(84)106)62(111)98-81(25,28-2)72(121)93-53(39-45(8)9)64(113)96-76(16,17)68(117)86-41-59(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-55(102)66(115)89-51(37-43(4)5)63(112)97-78(20,21)70(119)100-77(18,19)69(118)91-49(32-34-56(83)105)61(110)90-54(42-103)46(10)11/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,109)(H,89,115)(H,90,110)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,119)(H,101,122)/t47-,49-,50-,51-,52-,53-,54+,55-,80+,81+,82+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QRFWFAARJSAUSK-KDYJJAFHSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
